Concepedia

Understanding the effect of Ce and Zr on chemical expansion in yttrium doped strontium cerate and zirconate by high temperature X-ray analysis and density functional theory

Takaya Fujisaki, Aleksandar Staykov, Yuhang Jing, Kwati Leonard, N. R. Aluru, Hiroshige Matsumoto

Solid State Ionics · 2019 · 18 citations · 24 references

DOI

Concepts

References

24

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text

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Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set

Georg Kresse, J. Furthmüller · Physical review. B, Condensed matter · 1996 · 120.5K citations

, , +15

From ultrasoft pseudopotentials to the projector augmented-wave method

Georg Kresse, Daniel P. Joubert · Physical review. B, Condensed matter · 1999 · 83.6K citations

, , +17

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

Georg Kresse, J. Furthmüller · Computational Materials Science · 1996 · 74.7K citations

, , +14

Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides

R. D. Shannon · Acta Crystallographica Section A · 1976 · 64.8K citations

, , +17